Butanoic acid, 2-methyl-
- Formula: C5H10O2
- Molecular weight: 102.1317
- IUPAC Standard InChI: InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)
- IUPAC Standard InChIKey: WLAMNBDJUVNPJU-UHFFFAOYSA-N
- CAS Registry Number: 116-53-0
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Species with the same structure:
- Stereoisomers:
- Other names: Butyric acid, 2-methyl-; α-Methylbutyric acid; Active valeric acid; Ethylmethylacetic acid; Methylethylacetic acid; 2-Methylbutanoic acid; 2-Methylbutyric acid; 2-Methybutyric acid; (.+/-.)-2-Methylbutanoic acid; DL-2-Methylbutyric acid; NSC 7304; 600-07-7
- Information on this page:
- Other data available:
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Normal alkane RI, polar column, temperature ramp
Go To: Top, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | VF-Wax MS | TC-Wax | FFAP | DB-FFAP | CP-Wax 52CB |
| Column length (m) | 60. | 60. | 30. | 30. | 30. |
| Carrier gas | Helium | Helium | Helium | He | |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.32 | |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.32 | |
| Tstart (C) | 60. | 40. | 40. | 0. | 50. |
| Tend (C) | 220. | 230. | 240. | 200. | 220. |
| Heat rate (K/min) | 3. | 3. | 6. | 6. | 6. |
| Initial hold (min) | 5. | 3. | 2. | 2. | 2. |
| Final hold (min) | 25. | 20. | |||
| I | 1667. | 1691. | 1662. | 1656. | 1668. |
| Reference | Duarte, Dias, et al., 2010 | Miyazawa, Fujita, et al., 2010 | Christlbauer and Schieberle, 2009 | Laselan, Buettner, et al., 2009 | Audino, Alzogaray, et al., 2007 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-Wax | DB-FFAP | DB-Wax | DB-Wax | HP-Innowax |
| Column length (m) | 30. | 30. | 30. | 60. | 15. |
| Carrier gas | He | He | He | Nitrogen | |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.32 | 0.32 | 0.32 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.50 | 1. |
| Tstart (C) | 40. | 40. | 40. | 35. | 45. |
| Tend (C) | 230. | 230. | 230. | 235. | 210. |
| Heat rate (K/min) | 4. | 6. | 4. | 2. | 10. |
| Initial hold (min) | 2. | 1. | 2. | 4. | 5. |
| Final hold (min) | 5. | 15. | 30. | 5. | |
| I | 1659. | 1660. | 1659. | 1688. | 1658. |
| Reference | Xu, Fan, et al., 2007 | Zeller and Rychlik, 2007 | Fan and Qian, 2006 | Qian and Wang, 2005 | Wijaya, Ulrich, et al., 2005 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-Wax | DB-Wax | DB-Wax | DB-FFAP | DB-FFAP |
| Column length (m) | 60. | 30. | 30. | 30. | 30. |
| Carrier gas | H2 | He | H2 | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.25 | 0.32 | 0.32 | 0.32 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.5 | 0.25 | 0.25 |
| Tstart (C) | 40. | 40. | 40. | 40. | 40. |
| Tend (C) | 230. | 185. | 200. | 230. | 230. |
| Heat rate (K/min) | 4. | 4. | 4. | 6. | 6. |
| Initial hold (min) | 5. | 4. | 5. | 2. | 2. |
| Final hold (min) | 25. | 20. | 10. | 10. | |
| I | 1670. | 1660. | 1688. | 1652. | 1652. |
| Reference | Dregus and Engel, 2003 | Lee and Noble, 2003 | López, Ortín, et al., 2003 | Czerny and Schieberle, 2002 | Czerny and Schieberle, 2002 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-Wax | DB-FFAP | TC-Wax | DB-Wax | DB-Wax |
| Column length (m) | 60. | 30. | 60. | 60. | 30. |
| Carrier gas | He | He | He | He | |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.32 | 0.25 | 0.25 | 0.53 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 1. | |
| Tstart (C) | 60. | 40. | 40. | 40. | 40. |
| Tend (C) | 180. | 230. | 230. | 200. | 225. |
| Heat rate (K/min) | 3. | 6. | 3. | 2. | 6. |
| Initial hold (min) | 4. | 2. | 10. | 2. | 5. |
| Final hold (min) | 5. | 10. | 30. | ||
| I | 1674. | 1654. | 1644. | 1664. | 1662. |
| Reference | Ito, Sugimoto, et al., 2002 | Sanz, Czerny, et al., 2002 | Suhardi, Suzuki, et al., 2002 | Umano, Hagi, et al., 2002 | Cadwallader and Heo, 2001 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | FFAP | DB-Wax | FFAP | DB-Wax | DB-Wax |
| Column length (m) | 30. | 30. | 30. | 30. | 30. |
| Carrier gas | H2 | He | He | H2 | H2 |
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.25 | 0.32 | 0.32 | 0.32 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.5 | 0.5 |
| Tstart (C) | 40. | 50. | 40. | 60. | 60. |
| Tend (C) | 240. | 220. | 230. | 245. | 245. |
| Heat rate (K/min) | 3. | 4. | 6. | 3. | 3. |
| Initial hold (min) | 5. | 3. | 2. | 3. | 3. |
| Final hold (min) | 5. | 20. | 20. | ||
| I | 1671. | 1620. | 1657. | 1661. | 1661. |
| Reference | Ducruet, Fournier, et al., 2001 | Weckerle, Bastl-Borrmann, et al., 2001 | Czerny and Grosch, 2000 | Kotseridis and Baumes, 2000 | Kotseridis and Baumes, 2000 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-Wax | DB-Wax | DB-Wax | DB-Wax | HP-Innowax |
| Column length (m) | 30. | 30. | 60. | 30. | 25. |
| Carrier gas | He | He | Helium | ||
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.33 | 0.32 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | ||
| Tstart (C) | 50. | 50. | 30. | 40. | 35. |
| Tend (C) | 240. | 240. | 170. | 200. | 250. |
| Heat rate (K/min) | 4. | 4. | 2. | 6. | 4. |
| Initial hold (min) | 3. | 3. | 4. | 5. | |
| Final hold (min) | 10. | 10. | 60. | 30. | |
| I | 1639. | 1641. | 1670. | 1666. | 1665. |
| Reference | Parada, Duque, et al., 2000 | Parada, Duque, et al., 2000 | Buttery, Orts, et al., 1999 | Suriyaphan, Drake, et al., 1999 | Ong, Acree, et al., 1998 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-Wax | DB-Wax | DB-Wax | HP-Innowax | DB-Wax |
| Column length (m) | 30. | 30. | 60. | 60. | 50. |
| Carrier gas | He | He | He | H2 | |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.32 | 0.32 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.5 | 1. | |
| Tstart (C) | 50. | 50. | 60. | 50. | 20. |
| Tend (C) | 240. | 240. | 180. | 180. | 230. |
| Heat rate (K/min) | 4. | 4. | 2. | 1.5 | 6. |
| Initial hold (min) | 3. | 3. | 2. | ||
| Final hold (min) | 10. | 10. | |||
| I | 1662. | 1666. | 1670. | 1711. | 1678. |
| Reference | Parada and Duque, 1998 | Parada and Duque, 1998 | Sekiwa, Kubota, et al., 1997 | Ulrich, Hoberg, et al., 1997 | Milo and Grosch, 1996 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | TC-Wax | Carbowax 20M | Carbowax 20M | Carbowax 20M | DB-Wax |
| Column length (m) | 60. | 50. | 50. | 50. | 30. |
| Carrier gas | He | N2 | N2 | Helium | |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.22 | 0.22 | 0.32 |
| Phase thickness (μm) | |||||
| Tstart (C) | 80. | 60. | 80. | 80. | 40. |
| Tend (C) | 240. | 180. | 200. | 200. | 200. |
| Heat rate (K/min) | 3. | 2. | 3. | 3. | 6. |
| Initial hold (min) | 5. | 4. | 1. | ||
| Final hold (min) | |||||
| I | 1668. | 1632. | 1673. | 1685. | 1676. |
| Reference | Shuichi, Masazumi, et al., 1996 | Kawakami and Kobayashi, 1991 | Mihara, Tateba, et al., 1988 | Mihara, Tateba, et al., 1988 | Andersen J.F., Mikolajczak K.L., et al., 1987 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary |
|---|---|---|
| Active phase | Carbowax 20M | Carbowax 20M |
| Column length (m) | 50. | 50. |
| Carrier gas | N2 | N2 |
| Substrate | ||
| Column diameter (mm) | 0.22 | 0.22 |
| Phase thickness (μm) | ||
| Tstart (C) | 80. | 80. |
| Tend (C) | 200. | 200. |
| Heat rate (K/min) | 3. | 3. |
| Initial hold (min) | ||
| Final hold (min) | ||
| I | 1673. | 1685. |
| Reference | Mihara, Tateba, et al., 1987 | Mihara, Tateba, et al., 1987 |
| Comment | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane RI, polar column, temperature ramp, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Duarte, Dias, et al., 2010
Duarte, W.F.; Dias, D.R.; Oliveira, J.M.; Teixeira, J.A.; de Almeida e Silva, J.B.; Schwan, R.F.,
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Miyazawa, Fujita, et al., 2010
Miyazawa, N.; Fujita, A.; Kubota, K.,
Aroma character impact compounds in Kinokuni Mandarin Orange (Citrus kinikuni) compared with Satsuma Mandarin Orange,
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Christlbauer and Schieberle, 2009
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Characterization of the key aroma compounds in beef and pork vegetable gravies a la chef by application of the aroma extract dilution analysis,
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Laselan, Buettner, et al., 2009
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Investigation of the retronasal perseption of palm wine (Elaeis guineensis) aroma by application of sensory analysis and exhaled odorant measurement (EXOM),
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Characterization of Aroma Compounds in Apple Cider Using Solvent-Assisted Flavor Evaporation and Headspace Solid-Phase Microextraction,
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Impact of estragole and other odorants on the flavour of anise and tarragon,
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Characterization of Aroma Compounds of Chinese Wuliangye and Jiannanchun Liquors by Aroma Extract Dilution Analysis,
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Identification of potent odorants in different cultivars of snake fruit [Salacca zalacca (Gaert.) Voss] using gas chromatography-olfactometry,
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Important aroma compounds in freshly ground wholemeal and white wheat flour-identification and quantitative changes during sourdough fermentation,
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Identification of potent odorants in Chinese jasmine green tea scented with flowers of Jasminum sambac,
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Comparison of potent odorants in a filtered coffee brew and in an instant coffee beverage by aroma extract dilution analysis (AEDA),
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Suhardi, Suzuki, et al., 2002
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Changes in the volatile compounds and in the chemical and physical properties of snake fruit (Salacca edulis Reinw) Cv. Pondoh during maturation,
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Umano, Hagi, et al., 2002
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Volatile chemicals identified in extracts from newly hybrid citrus, dekopon (Shiranuhi mandarin Suppl. J.),
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Cadwallader and Heo, 2001
Cadwallader, K.R.; Heo, J.,
Aroma of roasted sesame oil: characterization by direct thermal desorption-gas chromatography-olfactometry and sample dilution analysis,
Am. Chem. Soc. Symp. Ser., 2001, 782, 187-202. [all data]
Ducruet, Fournier, et al., 2001
Ducruet, V.; Fournier, N.; Saillard, P.; Feigenbaum, A.; Guichard, E.,
Influence of packaging on the aroma stability of strawberry syrup during shelf life,
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Weckerle, Bastl-Borrmann, et al., 2001
Weckerle, B.; Bastl-Borrmann, R.; Richling, E.; Hör, K.; Ruff, C.; Schreier, P.,
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Czerny and Grosch, 2000
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Potent odorants of raw Arabica coffee. Their changes during roasting,
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Kotseridis and Baumes, 2000
Kotseridis, Y.; Baumes, R.,
Identification of impact odorants in Bordeaux red grape juice, in the commercial yeast used for its fermentation, and in the produced wine,
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Parada, Duque, et al., 2000
Parada, F.; Duque, C.; Fujimoto, Y.,
Free and bound volatile composition and characterization of some glucoconjugates as aroma precursors in Melón de olor fruit pulp (Sicana odorifera),
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Buttery, Orts, et al., 1999
Buttery, R.G.; Orts, W.J.; Takeoka, G.R.; Nam, Y.,
Volatile flavor components of rice cakes,
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Suriyaphan, Drake, et al., 1999
Suriyaphan, O.; Drake, M.A.; Cadwallader, K.R.,
Identification of volatile off-flavors in reduced-fat cheddar cheeses containing lecitin,
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Ong, Acree, et al., 1998
Ong, P.K.C.; Acree, T.E.; Lavin, E.H.,
Characterization of volatiles in rambutan fruit (Nephelium lappaceum L.),
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Parada and Duque, 1998
Parada, F.; Duque, C.,
Studies on the aroma of piñuela fruit pulp (Bromelia plumieri): Free and bound volatile composition and characterization of some glucoconjugates as aroma precursors,
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Sekiwa, Kubota, et al., 1997
Sekiwa, Y.; Kubota, K.; Kobayashi, A.,
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Ulrich, Hoberg, et al., 1997
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Shuichi, Masazumi, et al., 1996
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Comparison of volatile compounds berween the crude drugs, Onji-tsutsu and Onji-niki,
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Volatitle constituents of greem mate and roasted mate,
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Mihara, Tateba, et al., 1988
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The volatile components of Chinese quince (Pseudocydonia sinensis Schneid)
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Andersen J.F., Mikolajczak K.L., et al., 1987
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Analysis of peach bark volatiles and their electroantennogram activity with lesser pechtree borer, Synanthedon pictipes (Grote and Robinson),
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Mihara, Tateba, et al., 1987
Mihara, S.; Tateba, H.; Nishimura, O.; Machii, Y.; Kishino, K.,
Volatile components of Chinese quince (Pseudocydonia sinensis Schneid),
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. [all data]
Notes
Go To: Top, Normal alkane RI, polar column, temperature ramp, References
- Symbols used in this document:
Tend Final temperature Tstart Initial temperature - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
- The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
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